(3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C45H59NO12Si — CID 11262950

About (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

(3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 11262950) has the molecular formula C45H59NO12Si and a molecular weight of 834.05 g/mol. Its IUPAC name is (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

• Compound Name: (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
• PubChem CID: 11262950
• Molecular Formula: C45H59NO12Si
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.38
• IUPAC Name: (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
• SMILES: CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12
• InChI: InChI=1S/C45H59NO12Si/c1-28(2)45(4,5)59(7,8)53-27-34-36(38-35(42(49-6)54-34)46(29(3)47)44(48)58-38)57-43-40(51-25-31-20-14-10-15-21-31)39(50-24-30-18-12-9-13-19-30)37-33(55-43)26-52-41(56-37)32-22-16-11-17-23-32/h9-23,28,33-43H,24-27H2,1-8H3/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-/m1/s1
• InChIKey: HFUPNJXSJDNXSP-MSJNXZTLSA-N
• XLogP: 7.15
• TPSA: 129.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

The IUPAC name of (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 11262950) is (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

What is the SMILES notation for (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

The canonical SMILES for (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@H](O[C@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2OC(=O)N(C(C)=O)[C@@H]12.

What is the InChIKey of (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

The InChIKey is HFUPNJXSJDNXSP-MSJNXZTLSA-N. The full InChI is InChI=1S/C45H59NO12Si/c1-28(2)45(4,5)59(7,8)53-27-34-36(38-35(42(49-6)54-34)46(29(3)47)44(48)58-38)57-43-40(51-25-31-20-14-10-15-21-31)39(50-24-30-18-12-9-13-19-30)37-33(55-43)26-52-41(56-37)32-22-16-11-17-23-32/h9-23,28,33-43H,24-27H2,1-8H3/t33-,34-,35-,36-,37-,38-,39+,40-,41-,42-,43-/m1/s1.

What are the key properties of (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

(3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 834.05 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 11262950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).